2,2-dimethylpropanamide

• ChemBase ID: 86911
• Molecular Formular: C5H11NO
• Molecular Mass: 101.14694
• Monoisotopic Mass: 101.08406398
• SMILES: O=C(C(C)(C)C)N
• Canonical SMILES: NC(=O)C(C)(C)C
• InChI: InChI=1S/C5H11NO/c1-5(2,3)4(6)7/h1-3H3,(H2,6,7)
• InChIKey: XIPFMBOWZXULIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethylpropanamide
• IUPAC Traditional name: pivalamide
• Synonyms: pivalamide; Pivalamide; Trimethylacetamide; Trimethylacetamide; 2,2-Dimethylpropionamide; 2,2,2-Trimethylacetamide; 2,2,2-三甲基乙酰胺; 三甲基乙酰胺; 2,2,2-三甲基乙酰胺

Database IDs

• CAS Number: 754-10-9
• EC Number: 212-043-4
• MDL Number: MFCD00008011
• Beilstein Number: 1742147
• PubChem SID: 162074027; 24900420
• PubChem CID: 12957
• CHEMBL: 345235
• Chemspider ID: 12417
• Wikipedia Title: Pivalamide

CALCULATED PROPERTIES

• Acid pKa: 16.932322
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.76924807
• LogD (pH = 7.4): 0.7692481
• Log P: 0.7692481
• Molar Refractivity: 28.1683 cm^3
• Polarizability: 11.1500025 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153-157°C; 154-157 °C; 154-157 °C(lit.)
• Boiling Point: 212 °C(lit.); 212°C; 212°C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: R
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Purity: 97%; 98%; 98+%
• Linear Formula: (CH3)3CCONH2

DETAILS

Sigma Aldrich - T71609

Packaging
25 g in poly bottle